1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

• ChemBase编号: 337211
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(ncc(c1)CN1CCC(Cc2nc(on2)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C20H25N5O2/c1-15-22-20(23-27-15)11-16-7-9-24(10-8-16)13-17-12-21-25(14-17)18-5-3-4-6-19(18)26-2/h3-6,12,14,16H,7-11,13H2,1-2H3
• InChIKey: MSRPMFGDVZSUMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• 别名: 1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.12726548
• LogD (pH = 7.4): 1.908354
• Log P: 2.653393
• 摩尔折射率: 105.4781 cm^3
• 极化性: 39.99812 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.85
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 6